In-Silico Structure database (LMISSD)

MDLMOL SDF CSV TSV MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM ID	LMGP05019AFK
Common Name	PGP(12:0/18:2(2E,4E))
Systematic Name	1-dodecanoyl-2-(2E,4E-octadecadienoyl)-sn-glycero-3-phospho-(1'-sn-glycerol-3'- phosphate)
Synonyms	PGP(30:2); PGP(12:0_18:2)
Exact Mass	770.4135 (neutral)    Calculate m/z: (Select m/z)[M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- M(neutral)
Formula	C36H68O13P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerophosphates [GP05]
Sub Class	Diacylglycerophosphoglycerophosphates [GP0501]
PubChem Compound ID (CID)	-
InChIKey	LULOVTGVLMOIPN-YKENKANRSA-N
InChI	InChI=1S/C36H68O13P2/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-26-28-36(39)49-34( 31-45-35(38)27-25-23-21-19-12-10-8-6-4-2)32-48-51(43,44)47-30-33(37)29-46-50(40, 41)42/h22,24,26,28,33-34,37H,3-21,23,25,27,29-32H2,1-2H3,(H,43,44)(H2,40,41,42)/ b24-22+,28-26+/t33-,34+/m0/s1
SMILES	[H][C@](O)(COP(O)(O)=O)COP(OC[C@]([H])(OC(/C=C/C=C/CCCCCCCCCCCCC)=O)COC(CCCCCCCC CCC)=O)(=O)O
MS Spectra	-
Status	Active (generated by computational methods)